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- ChemComp-K0R: 4-chloro-1,3-dimethyl-N-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: K0R
NameName: 4-chloro-1,3-dimethyl-N-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-5-carboxamide

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Chemical information

Composition
Formula: C18H15ClN6O / Number of atoms: 41 / Formula weight: 366.804 / Formal charge: 0
Others

5sjc

Type: non-polymer / PDB classification: HETAIN / Three letter code: K0R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SJC
History
Create componentFeb 2, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01Clc1c(C(=O)Nc2ccn3cc(nc3n2)c2ccccc2)n(C)nc1C
CACTVS 3.385Cn1nc(C)c(Cl)c1C(=O)Nc2ccn3cc(nc3n2)c4ccccc4
OpenEye OEToolkits 2.0.7Cc1c(c(n(n1)C)C(=O)Nc2ccn3cc(nc3n2)c4ccccc4)Cl

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SMILES CANONICAL

CACTVS 3.385Cn1nc(C)c(Cl)c1C(=O)Nc2ccn3cc(nc3n2)c4ccccc4
OpenEye OEToolkits 2.0.7Cc1c(c(n(n1)C)C(=O)Nc2ccn3cc(nc3n2)c4ccccc4)Cl

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InChI

InChI 1.03InChI=1S/C18H15ClN6O/c1-11-15(19)16(24(2)23-11)17(26)21-14-8-9-25-10-13(20-18(25)22-14)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,20,21,22,26)

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InChIKey

InChI 1.03GWSNRQDCTSDALC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-chloro-1,3-dimethyl-N-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-5-carboxamide
OpenEye OEToolkits 2.0.74-chloranyl-2,5-dimethyl-~{N}-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5sjc:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(c(nn1C)C)Cl)C(Nc3nc2nc(cn2cc3)c4ccccc4)=O, micromolar IC50=0.096957

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